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	hartrees
Energy at 0K	-1233.502399
Energy at 298.15K	-1233.507796
HF Energy	-1231.113067
Nuclear repulsion energy	915.010516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1294	1229	287.21
2	A'	1197	1137	112.12
3	A'	924	877	324.88
4	A'	901	855	349.95
5	A'	766	728	74.35
6	A'	694	659	9.40
7	A'	636	603	0.12
8	A'	613	582	58.83
9	A'	592	562	3.02
10	A'	558	530	9.91
11	A'	422	401	1.72
12	A'	365	346	0.07
13	A'	326	310	0.72
14	A'	309	294	0.34
15	A'	214	203	0.71
16	A"	1289	1224	281.24
17	A"	924	877	324.77
18	A"	591	561	3.83
19	A"	557	529	9.08
20	A"	493	469	0.02
21	A"	423	402	1.93
22	A"	329	312	0.30
23	A"	227	215	0.59
24	A"	7	7	0.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.161	-0.618	0.000
C2	-0.343	1.215	0.000
F3	-1.656	1.337	0.000
F4	0.154	1.799	1.075
F5	0.154	1.799	-1.075
F6	-1.345	-1.115	0.000
F7	0.154	-0.637	-1.589
F8	1.680	-0.141	0.000
F9	0.154	-0.637	1.589
F10	0.648	-2.115	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.9012	2.6692	2.6450	2.6450	1.5863	1.5890	1.5926	1.5890	1.5740
C2	1.9012		1.3189	1.3199	1.3199	2.5366	2.4905	2.4356	2.4905	3.4742
F3	2.6692	1.3189		2.1549	2.1549	2.4717	3.1143	3.6492	3.1143	4.1502
F4	2.6450	1.3199	2.1549		2.1491	3.4486	3.6095	2.6921	2.4899	4.0884
F5	2.6450	1.3199	2.1549	2.1491		3.4486	2.4899	2.6921	3.6095	4.0884
F6	1.5863	2.5366	2.4717	3.4486	3.4486		2.2361	3.1788	2.2361	2.2301
F7	1.5890	2.4905	3.1143	3.6095	2.4899	2.2361		2.2586	3.1777	2.2252
F8	1.5926	2.4356	3.6492	2.6921	2.6921	3.1788	2.2586		2.2586	2.2277
F9	1.5890	2.4905	3.1143	2.4899	3.6095	2.2361	3.1777	2.2586		2.2252
F10	1.5740	3.4742	4.1502	4.0884	4.0884	2.2301	2.2252	2.2277	2.2252

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.678	S1	C2	F4	109.067
S1	C2	F5	109.067	C2	S1	D6	92.887
C2	S1	D7	90.602	C2	S1	F8	87.933
C2	S1	F9	90.602	C2	S1	F10	177.348
F3	C2	F4	109.500	F3	C2	F5	109.500
F4	C2	F5	109.000	D6	S1	D7	89.535
D6	S1	F8	179.181	D6	S1	F9	89.535
D6	S1	F10	89.766	D7	S1	F8	90.457
D7	S1	F9	178.514	D7	S1	F10	89.419
F8	S1	F9	90.457	F8	S1	F10	89.415
F9	S1	F10	89.419

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: MP2/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)